60572603 -OEChem-04192419293D 50 53 0 0 0 0 0 0 0999 V2000 0.6121 -2.7867 0.4054 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 0.9656 0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 1.6403 0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9414 -0.5699 -1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -0.7109 0.3297 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.3269 0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 1.0944 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1974 -0.0592 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9385 -1.2514 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2986 -0.2822 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8858 -0.2598 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 0.8762 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 1.8753 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -0.2141 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.7839 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -0.3054 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 0.6936 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 0.5970 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 -0.5562 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -1.1220 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -1.0969 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -1.2767 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 0.7143 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5437 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -0.7269 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 1.2642 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -2.4806 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8321 0.5280 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0197 1.4494 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7824 0.7385 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4886 -2.2316 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0192 -1.2465 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9493 0.3747 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4194 -0.6112 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 -1.0617 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0632 -0.5585 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 2.7262 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 -0.9937 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 2.5704 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -1.1496 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 -1.4981 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -2.2614 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 1.2933 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 -1.3421 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 2.2549 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -3.2997 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 2.0243 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2016 1.6831 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8282 2.3737 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9086 0.9654 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 18 2 0 0 0 0 4 28 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 60572603 > 1 > 1 3 26 15 6 19 25 11 16 21 24 10 13 5 17 7 12 2 27 23 18 29 8 9 14 22 30 20 4 28 > 45 1 -0.08 10 -0.2 11 0.38 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.05 2 -0.36 20 0.17 21 0.44 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.11 28 0.57 29 0.06 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.49 6 -0.57 7 -0.55 8 -0.19 9 -0.2 > 9.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 20 21 27 rings 6 12 13 14 15 16 17 rings 6 19 22 23 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 039C43BB00000001 > 87.9628 > 40.597 > 10 15 18040436590327715186 10076449 9 18059856169382936609 10162869 55 18040434421205758839 10165383 225 18407761444005031898 10209105 3 9583257032355761456 10299344 5 17489585663206635511 10429389 143 17095516272143147837 10674148 151 11815895652186368375 10835480 77 18188768332730139253 10883706 142 17917705795727622258 11315181 36 18341334419112100801 11476731 38 18410294719075171591 12013929 94 18201719592305863711 12089408 11 18411700945973277443 12144603 126 18130791128190197009 12664476 115 18408318891446678592 12741549 16 13262675959328543862 12758862 56 10951759768381391822 12838862 33 18187918499660214883 13914758 101 12685089255778440647 14117953 113 18260837007667386860 14118638 360 18188487978739386241 14251764 46 12324240572480072777 14344974 52 17703505593202953392 14444916 359 13470687053902569829 1454969 45 18413103958019643591 15183329 4 16702023054804738050 15247644 1 14980240647313118284 15347591 1 18120089477667710881 15728490 51 18341891918567510943 15890870 6 18408042923176703936 1754911 235 18342736308937139149 1818759 1 13326856630004113180 18365409 1 18338797935333016095 20105231 36 13758070818922069989 21049683 271 18342454855383238753 21095086 128 17060338522186971639 21150785 3 18202843254212569235 21403212 168 12540694816738601817 22224240 67 18113057129518045610 232437 2 17561366183765383981 23389318 12 18411410714508011063 246663 6 13973965407113378787 24771293 8 18114466669788004045 335352 9 18411984680646292836 395649 100 18260548970318796923 4073 2 18113345197248833922 4325135 7 18410573994247801087 45377200 153 16701731752996330479 5381727 24 18410571769697932498 5719381 82 12391517473186522796 57828716 72 17458056093522602325 6126387 218 11746936495016465205 6201320 215 13551453853811328591 636775 8 16917065595274666047 6691757 9 15502387720623993113 67123 10 18343584044806962693 > 568.1 35.04 2.03 0.96 8.39 0.78 -0.22 -7.05 -13.01 -0.83 0.1 1.02 0.08 -0.37 > 1212.589 > 316.6 > 2 5 10 $$$$